(4S,5S)-5-butyl-4-methyloxolan-2-one

• ChemBase ID: 126612
• Molecular Formular: C9H16O2
• Molecular Mass: 156.22214
• Monoisotopic Mass: 156.11502975
• SMILES: CCCC[C@@H]1OC(=O)C[C@@H]1C
• Canonical SMILES: C[C@H]1CC(=O)O[C@H]1CCCC
• InChI: InChI=1S/C9H16O2/c1-3-4-5-8-7(2)6-9(10)11-8/h7-8H,3-6H2,1-2H3/t7-,8-/m0/s1
• InChIKey: WNVCMFHPRIBNCW-YUMQZZPRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4S,5S)-5-butyl-4-methyloxolan-2-one
• IUPAC Traditional name: cis-3-methyl-4-octanolide
• Synonyms: Whisky lactone; Quercus lactone; cis-β-Methyl-γ-octalactone; Cis-3-Methyl-4-octanolide

Database IDs

• CAS Number: 147254-32-8
• PubChem SID: 162220942
• PubChem CID: 41285; 11094871
• Chemspider ID: 37679
• Wikipedia Title: Cis-3-Methyl-4-octanolide

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.342759
• LogD (pH = 7.4): 2.342759
• Log P: 2.342759
• Molar Refractivity: 42.9245 cm^3
• Polarizability: 17.343075 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true